About tert-butyl 5-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]pentanoate
tert-butyl 5-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]pentanoate (PubChem CID 66852219) has the molecular formula C28H32N6O3S
and a molecular weight of 532.67 g/mol. Its IUPAC name is tert-butyl 5-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]pentanoate.
Molecular Properties
| Compound Name | tert-butyl 5-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]pentanoate |
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| PubChem CID | 66852219 |
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| Molecular Formula | C28H32N6O3S |
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| Molecular Weight | 532.67 g/mol |
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| Exact Mass | 532.23 |
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| IUPAC Name | tert-butyl 5-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]pentanoate |
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| SMILES | CC(=O)c1ccc(-c2nc(SCc3cccc(CCCCC(=O)OC(C)(C)C)n3)nc(N)c2C#N)c(N)c1 |
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| InChI | InChI=1S/C28H32N6O3S/c1-17(35)18-12-13-21(23(30)14-18)25-22(15-29)26(31)34-27(33-25)38-16-20-10-7-9-19(32-20)8-5-6-11-24(36)37-28(2,3)4/h7,9-10,12-14H,5-6,8,11,16,30H2,1-4H3,(H2,31,33,34) |
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| InChIKey | WFKJBKBIWFIZKC-UHFFFAOYSA-N |
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| XLogP | 5.12 |
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| TPSA | 157.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.67 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 5-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]pentanoate?
The IUPAC name of tert-butyl 5-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]pentanoate (CID 66852219) is tert-butyl 5-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]pentanoate.
What is the SMILES notation for tert-butyl 5-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]pentanoate?
The canonical SMILES for tert-butyl 5-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]pentanoate is CC(=O)c1ccc(-c2nc(SCc3cccc(CCCCC(=O)OC(C)(C)C)n3)nc(N)c2C#N)c(N)c1.
What is the InChIKey of tert-butyl 5-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]pentanoate?
The InChIKey is WFKJBKBIWFIZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-17(35)18-12-13-21(23(30)14-18)25-22(15-29)26(31)34-27(33-25)38-16-20-10-7-9-19(32-20)8-5-6-11-24(36)37-28(2,3)4/h7,9-10,12-14H,5-6,8,11,16,30H2,1-4H3,(H2,31,33,34).
What are the key properties of tert-butyl 5-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]pentanoate?
tert-butyl 5-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]pentanoate has a molecular weight of 532.67 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]pentanoate is sourced from PubChem (CID 66852219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).